2-tert-butyl-2-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylic acid

C30H39NO6 — CID 175472141

IUPAC2-tert-butyl-2-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylic acid
SMILESC=CCCCOc1ccc2c(C(=O)OC)ccc(C3(C(C)(C)C)CC(OCC=C)CCN3C(=O)O)c2c1
InChIInChI=1S/C30H39NO6/c1-7-9-10-18-37-21-11-12-23-24(27(32)35-6)13-14-26(25(23)19-21)30(29(3,4)5)20-22(36-17-8-2)15-16-31(30)28(33)34/h7-8,11-14,19,22H,1-2,9-10,15-18,20H2,3-6H3,(H,33,34)
InChIKeyDAVJNMZMRRBFDV-UHFFFAOYSA-N
MW509.64 g/mol
LogP6.56
Rot. Bonds10

About 2-tert-butyl-2-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylic acid

2-tert-butyl-2-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylic acid (PubChem CID 175472141) has the molecular formula C30H39NO6 and a molecular weight of 509.64 g/mol. Its IUPAC name is 2-tert-butyl-2-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-2-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylic acid
PubChem CID175472141
Molecular FormulaC30H39NO6
Molecular Weight509.64 g/mol
Exact Mass509.28
IUPAC Name2-tert-butyl-2-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylic acid
SMILESC=CCCCOc1ccc2c(C(=O)OC)ccc(C3(C(C)(C)C)CC(OCC=C)CCN3C(=O)O)c2c1
InChIInChI=1S/C30H39NO6/c1-7-9-10-18-37-21-11-12-23-24(27(32)35-6)13-14-26(25(23)19-21)30(29(3,4)5)20-22(36-17-8-2)15-16-31(30)28(33)34/h7-8,11-14,19,22H,1-2,9-10,15-18,20H2,3-6H3,(H,33,34)
InChIKeyDAVJNMZMRRBFDV-UHFFFAOYSA-N
XLogP6.56
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.64
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-2-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylic acid (CID 175472141) is 2-tert-butyl-2-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-2-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-2-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylic acid is C=CCCCOc1ccc2c(C(=O)OC)ccc(C3(C(C)(C)C)CC(OCC=C)CCN3C(=O)O)c2c1.
What is the InChIKey of 2-tert-butyl-2-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylic acid?
The InChIKey is DAVJNMZMRRBFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NO6/c1-7-9-10-18-37-21-11-12-23-24(27(32)35-6)13-14-26(25(23)19-21)30(29(3,4)5)20-22(36-17-8-2)15-16-31(30)28(33)34/h7-8,11-14,19,22H,1-2,9-10,15-18,20H2,3-6H3,(H,33,34).
What are the key properties of 2-tert-butyl-2-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylic acid?
2-tert-butyl-2-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylic acid has a molecular weight of 509.64 g/mol, XLogP of 6.56, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylic acid is sourced from PubChem (CID 175472141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).